Concept

Méthode ab initio de chimie quantique

Publications associées (445)

Charge trapping in substoichiometric germanium oxide

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

Electron and hole trapping in substoichiometric germanium oxides are investigated through the use of hybrid density functionals. We consider disordered model structures generated by Monte-Carlo bond switching and by ab initio molecular dynamics (MD). The M ...

Elsevier2011

Ultrafast excited-state dynamics of strongly coupled porphyrin/core-substituted-naphthalenediimide dyads

Natalie Renuka Banerji, Eric Vauthey

The photophysics and excited-state dynamics of two dyads consisting of either a free-base or a zinc-tetraphenylporphyrin linked through a rigid bridge to a core-substituted naphthalenediimide (NDI) have been investigated by femtosecond-resolved spectroscop ...

2011

Experimental charge density of LiBD4 from maximum entropy method

Philippe Mauron

We report on maximum entropy method study of the experimental atomic and ionic charges of LiBD4 in its low-temperature orthorhombic phase. Synchrotron radiation x-ray powder diffraction data, neutron powder diffraction data, and density functional calculat ...

2011

Accurate potential energy surfaces with a DFT plus U(R) approach

Nicola Marzari

We introduce an improvement to the Hubbard U augmented density functional approach known as DFT+U that incorporates variations in the value of self-consistently calculated, linear-response U with changes in geometry. This approach overcomes the one major s ...

2011

Electron density of states at Ge/oxide interfaces due to GeOx formation

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

An atomistic model of substoichiometric germanium oxide is generated through ab initio molecular dynamics. The resulting structure shows a predominance of threefold coordinated Ge and O atoms. We also generate substoichiometric models through bond-switchin ...

Elsevier2011

Phase stability, point defects, and elastic properties of W-V and W-Ta alloys

Nadine Baluc

The structure and phase stability of binary tungsten-vanadium and tungsten-tantalum alloys are investigated over a broad range of alloy compositions using ab initio and cluster expansion methods. The alloys are characterized by the negative enthalpy of mix ...

2011

Molecular Dynamics Simulations of Helium Atoms Clustering in bcc Iron

Ning Gao

Helium atoms are known to have a significant impact on materials used in fission and fusion reactors. In particular, the presence of helium atoms can change the mechanical properties and degrade the lifetime of reactors. In order to develop the helium-resi ...

EPFL2011

Modeling W-V and W-Ta Alloys for Fusion Applications: Phase Stability, Short-Range Order and Point Defect Properties

Nadine Baluc

We have performed density-functional theory (DFT) calculations of phase stability, formation energies of radiation defects in tungsten-based binaries W-Ta and W-V. These alloys are candidate for DEMO divertor applications because of their high melting poin ...

Materials Research Society2011

Beating the Efficiency of Both Quantum and Classical Simulations with a Semiclassical Method

Jiri Vanicek, Cesare Mollica

While rigorous quantum dynamical simulations of many-body systems are extremely difficult (or impossible) due to exponential scaling with dimensionality, the corresponding classical simulations ignore quantum effects. Semiclassical methods are generally mo ...

American Physical Society2011

Ab initio reconstruction of difference densities by charge flipping

Thomas Alois Weber, Philip Pattison

The charge-flipping algorithm in its band-flipping variant is capable of ab initio reconstructions of scattering densities with positive and negative values. It is shown that the method can be applied to reconstructions of difference electron densities of ...

International Union of Crystallography2011

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